MMsINC Database Search


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MMsINC code: MMs00261073

Type: Neutral
Formula: C₁₀H₇N₃

SMILES:

n12c(nc3cccnc13)C=CC=C2

InChI:

InChI=1/C10H7N3/c1-2-7-13-9(5-1)12-8-4-3-6-11-10(8)13/h1-7H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.4541 kcal/mol

Physical Properties
Molecular Weight: 169.187 g/mol	logS: -2.41012	SlogP: 1.9288	Reactive groups: 0

Topological Properties
Globularity: 8.59617e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.09922	Sterimol/B3: 3.50595
Sterimol/B4: 4.18804	Sterimol/L: 11.8183

Surface and Volume Properties
Accessible surface: 351.842	Positive charged surface: 204.96	Negative charged surface: 146.882	Volume: 161.25
Hydrophobic surface: 310.575	Hydrophilic surface: 41.267

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.